Home > Compound List > Compound details
104344-23-2 molecular structure
click picture or here to close

dihydrogen bis(1-[(propan-2-yl)amino]-3-(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy)propan-2-ol) (2E)-but-2-enedioate

ChemBase ID: 816199
Molecular Formular: C40H64N2O12--
Molecular Mass: 764.94236
Monoisotopic Mass: 764.4459255
SMILES and InChIs

SMILES:
[O-]C(=O)/C=C/C(=O)[O-].CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
Canonical SMILES:
OC(COc1ccc(cc1)COCCOC(C)C)CNC(C)C.OC(COc1ccc(cc1)COCCOC(C)C)CNC(C)C.[O-]C(=O)/C=C/C(=O)[O-]
InChI:
InChI=1S/2C18H31NO4.C4H4O4/c2*1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4;5-3(6)1-2-4(7)8/h2*5-8,14-15,17,19-20H,9-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/p-2/b;;2-1+
InChIKey:
VMDFASMUILANOL-WXXKFALUSA-L

Cite this record

CBID:816199 http://www.chembase.cn/molecule-816199.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dihydrogen bis(1-[(propan-2-yl)amino]-3-(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy)propan-2-ol) (2E)-but-2-enedioate
IUPAC Traditional name
dihydrogen bis(bisoprolol) fumarate
Synonyms
BISOPROLOL FUMARATE
CAS Number
104344-23-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O40111 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O40111 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.087972  H Acceptors
H Donor LogD (pH = 5.5) -0.9968284 
LogD (pH = 7.4) -0.0288353  Log P 2.1964033 
Molar Refractivity 92.1535 cm3 Polarizability 36.626534 Å3
Polar Surface Area 59.95 Å2 Rotatable Bonds 26 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle